GENERAL INFO
| Title: | Cyflumetofen_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347518 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.341898 |
| F2 | C27 | 1.336454 |
| F3 | C27 | 1.335521 |
| O4 | C21 | 1.308904 |
| O4 | C28 | 1.442826 |
| O5 | C20 | 1.197905 |
| O6 | C21 | 1.200313 |
| O7 | C32 | 1.409802 |
| O7 | C31 | 1.402791 |
| N8 | C23 | 1.148166 |
| C9 | C11 | 1.534298 |
| C9 | C12 | 1.527229 |
| C9 | C13 | 1.533190 |
| C9 | C10 | 1.522755 |
| C10 | C16 | 1.397149 |
| C10 | C17 | 1.390136 |
| C11 | H35 | 1.091944 |
| C11 | H34 | 1.091016 |
| C11 | H33 | 1.092220 |
| C12 | H37 | 1.091874 |
| C12 | H38 | 1.091373 |
| C12 | H36 | 1.091724 |
| C13 | H41 | 1.092205 |
| C13 | H39 | 1.091086 |
| C13 | H40 | 1.092024 |
| C14 | C23 | 1.459078 |
| C14 | C21 | 1.541288 |
| C14 | C20 | 1.563743 |
| C14 | C15 | 1.524060 |
| C15 | C18 | 1.394871 |
| C15 | C19 | 1.385016 |
| C16 | C18 | 1.381388 |
| C16 | H42 | 1.082762 |
| C17 | H43 | 1.081129 |
| C17 | C19 | 1.388945 |
| C18 | H44 | 1.082064 |
| C19 | H45 | 1.082370 |
| C20 | C22 | 1.494786 |
| C22 | C24 | 1.393884 |
| C22 | C25 | 1.392755 |
| C24 | C26 | 1.389632 |
| C24 | C27 | 1.498398 |
| C25 | C29 | 1.384643 |
| C25 | H46 | 1.081526 |
| C26 | H47 | 1.082654 |
| C26 | C30 | 1.384161 |
| C28 | H49 | 1.089113 |
| C28 | H48 | 1.091152 |
| C28 | C31 | 1.515040 |
| C29 | H50 | 1.081784 |
| C29 | C30 | 1.385871 |
| C30 | H51 | 1.081591 |
| C31 | H53 | 1.098917 |
| C31 | H52 | 1.093631 |
| C32 | H54 | 1.094003 |
| C32 | H56 | 1.095950 |
| C32 | H55 | 1.090931 |
Solvation input
| CPCM Dielectric | -0.03533542Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35245746 | Eh |
| Nuclear Repulsion | 3567.02787577 | Eh |
| Electronic Energy | -5151.38033323 | Eh |
| One Electron Energy | -9263.27258400 | Eh |
| Two Electron Energy | 4111.89225078 | Eh |
| Potential Energy | -3162.25765116 | Eh |
| Kinetic Energy | 1577.90519370 | Eh |
| Virial Ratio | 2.00408596 | |
| Dispersion correction | -0.038170235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.03143 | -33.06417 | 0.96725 |
| y | -3.10896 | 5.24091 | 2.13195 |
| z | -38.87035 | 35.66528 | -3.20507 |
| μ [Debye] | 10.08850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35245746 | Eh |
| Final Single Point Energy | -1584.39062769 | |
| CPCM Dielectric | -0.03533542 | Eh |
| Nuclear Repulsion | 3567.02787577 | Eh |
| Dispersion correction | -0.038170235 | Eh |
Report data
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